[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea

C16H15BrClN3O3 — CID 6872768

IUPAC[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H15BrClN3O3/c1-23-14-7-11(8-20-21-16(19)22)6-13(17)15(14)24-9-10-2-4-12(18)5-3-10/h2-8H,9H2,1H3,(H3,19,21,22)/b20-8+
InChIKeyIHBCSMHSFZLUJU-DNTJNYDQSA-N
MW412.67 g/mol
LogP3.69
Rot. Bonds6

About [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea

[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea (PubChem CID 6872768) has the molecular formula C16H15BrClN3O3 and a molecular weight of 412.67 g/mol. Its IUPAC name is [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
PubChem CID6872768
Molecular FormulaC16H15BrClN3O3
Molecular Weight412.67 g/mol
Exact Mass411.00
IUPAC Name[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H15BrClN3O3/c1-23-14-7-11(8-20-21-16(19)22)6-13(17)15(14)24-9-10-2-4-12(18)5-3-10/h2-8H,9H2,1H3,(H3,19,21,22)/b20-8+
InChIKeyIHBCSMHSFZLUJU-DNTJNYDQSA-N
XLogP3.69
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 1001790
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124543066
N-[2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3976369
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367833
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 1321073
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126024353
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169452
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]thiourea
CID 6872579

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea?
The IUPAC name of [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea (CID 6872768) is [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea is COc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea?
The InChIKey is IHBCSMHSFZLUJU-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H15BrClN3O3/c1-23-14-7-11(8-20-21-16(19)22)6-13(17)15(14)24-9-10-2-4-12(18)5-3-10/h2-8H,9H2,1H3,(H3,19,21,22)/b20-8+.
What are the key properties of [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea?
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea has a molecular weight of 412.67 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 6872768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).